4-[cyclopropylmethyl(1-naphthalen-2-ylethyl)amino]-2-(trifluoromethyl)benzonitrile

C24H21F3N2 — CID 73158076

IUPAC4-[cyclopropylmethyl(1-naphthalen-2-ylethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(c1ccc2ccccc2c1)N(CC1CC1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C24H21F3N2/c1-16(19-9-8-18-4-2-3-5-20(18)12-19)29(15-17-6-7-17)22-11-10-21(14-28)23(13-22)24(25,26)27/h2-5,8-13,16-17H,6-7,15H2,1H3
InChIKeyDKECJJCUBGNYJP-UHFFFAOYSA-N
MW394.44 g/mol
LogP6.71
Rot. Bonds5

About 4-[cyclopropylmethyl(1-naphthalen-2-ylethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[cyclopropylmethyl(1-naphthalen-2-ylethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 73158076) has the molecular formula C24H21F3N2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 4-[cyclopropylmethyl(1-naphthalen-2-ylethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[cyclopropylmethyl(1-naphthalen-2-ylethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID73158076
Molecular FormulaC24H21F3N2
Molecular Weight394.44 g/mol
Exact Mass394.17
IUPAC Name4-[cyclopropylmethyl(1-naphthalen-2-ylethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(c1ccc2ccccc2c1)N(CC1CC1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C24H21F3N2/c1-16(19-9-8-18-4-2-3-5-20(18)12-19)29(15-17-6-7-17)22-11-10-21(14-28)23(13-22)24(25,26)27/h2-5,8-13,16-17H,6-7,15H2,1H3
InChIKeyDKECJJCUBGNYJP-UHFFFAOYSA-N
XLogP6.71
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.44
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 68583815
4-[cyclopropylmethyl(ethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 63954569
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)-N-[(1S)-1-phenylethyl]acetamide
CID 68633426
4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859
4-[methyl(oxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 43611169
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide
CID 11268213
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 63274111
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid
CID 87696939
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-(propylamino)acetamide
CID 68582483
4-[methyl(3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 11694681
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide
CID 87746566

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropylmethyl(1-naphthalen-2-ylethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[cyclopropylmethyl(1-naphthalen-2-ylethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 73158076) is 4-[cyclopropylmethyl(1-naphthalen-2-ylethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[cyclopropylmethyl(1-naphthalen-2-ylethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[cyclopropylmethyl(1-naphthalen-2-ylethyl)amino]-2-(trifluoromethyl)benzonitrile is CC(c1ccc2ccccc2c1)N(CC1CC1)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[cyclopropylmethyl(1-naphthalen-2-ylethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DKECJJCUBGNYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2/c1-16(19-9-8-18-4-2-3-5-20(18)12-19)29(15-17-6-7-17)22-11-10-21(14-28)23(13-22)24(25,26)27/h2-5,8-13,16-17H,6-7,15H2,1H3.
What are the key properties of 4-[cyclopropylmethyl(1-naphthalen-2-ylethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[cyclopropylmethyl(1-naphthalen-2-ylethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 394.44 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropylmethyl(1-naphthalen-2-ylethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 73158076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).